| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357627
Max Phase: Preclinical
Molecular Formula: C20H21BrN4O4
Molecular Weight: 461.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccnc2ccccc12
Standard InChI: InChI=1S/C20H21BrN4O4/c21-18-10-14(29-24-18)11-23-19(26)17-6-3-9-25(17)20(27)28-12-13-7-8-22-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,14,17H,3,6,9-12H2,(H,23,26)/t14-,17-/m0/s1
Standard InChI Key: ZYCAQSJUEDRXEL-YOEHRIQHSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase K 164 Activities
Protein-glutamine gamma-glutamyltransferase 1221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 461.32 | Molecular Weight (Monoisotopic): 460.0746 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.37 | CX LogP: 2.11 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.06 |
References
| 1. Klöck C, Herrera Z, Albertelli M, Khosla C.. (2014) Discovery of potent and specific dihydroisoxazole inhibitors of human transglutaminase 2., 57 (21): [PMID:25333388] [10.1021/jm501145a] |
Source
Source(1):